2-(2-ethyl-1H-imidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 865325
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)Cn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CC(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H24N4O/c1-5-17-20-6-7-23(17)11-18(24)21-10-15-8-12(2)9-16-13(3)14(4)22-19(15)16/h6-9,22H,5,10-11H2,1-4H3,(H,21,24)
• InChIKey: QKUDKQXWANUUEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.52147
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8639513
• LogD (pH = 7.4): 2.6711311
• Log P: 2.8464084
• 摩尔折射率: 96.7118 cm^3
• 极化性: 37.576 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.67
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5